3-(2,2,2-trifluoroethyl)pyrrolidine hydrochloride

• ChemBase ID: 282587
• Molecular Formular: C6H11ClF3N
• Molecular Mass: 189.6064496
• Monoisotopic Mass: 189.0532117
• SMILES: C(CC1CNCC1)(F)(F)F.Cl
• Canonical SMILES: FC(CC1CNCC1)(F)F.Cl
• InChI: InChI=1S/C6H10F3N.ClH/c7-6(8,9)3-5-1-2-10-4-5;/h5,10H,1-4H2;1H
• InChIKey: HUYFAOPHHUVGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2,2,2-trifluoroethyl)pyrrolidine hydrochloride
• Synonyms: 3-(2,2,2-trifluoroethyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD18380776
• PubChem SID: 180668118
• PubChem CID: 50988606

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0284832
• LogD (pH = 7.4): -1.9620427
• Log P: 1.212622
• Molar Refractivity: 32.0903 cm^3
• Polarizability: 11.997132 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.938

Product Information

• Purity: 95%